Toots, K. M.; Sild, S.; Leis, J.; Acree, W. E.; Maran, U. A multicomponent QSPR approach to describe and predict gas-ionic liquid distribution of organic solutes using machine learning. J. Mol. Liq. 2025, 436, 128184.

Compound

	ID:	N588
	Name:	formaldehyde, 1-benzylpyridinium bis(trifluoromethylsulfonyl)imide
	Description:	formaldehyde [BzPy]+[Tf2N]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C12H12N.C2F6NO4S2.CH2O/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;1-2/h1-10H,11H2;;1H2/q+1;-1;

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
1.36	experimental value
2.380195662131282	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions)
1.470120000000001	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions)